methyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate

C15H20N4O4S — CID 152620626

IUPACmethyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@H](C)C1
InChIInChI=1S/C15H20N4O4S/c1-10-9-18(15(20)23-2)8-7-11(10)16-14(24)17-12-5-3-4-6-13(12)19(21)22/h3-6,10-11H,7-9H2,1-2H3,(H2,16,17,24)/t10-,11-/m1/s1
InChIKeyZBKZDXPQHHYWRP-GHMZBOCLSA-N
MW352.42 g/mol
LogP2.36
Rot. Bonds3

About methyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate

methyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate (PubChem CID 152620626) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is methyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate
PubChem CID152620626
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Namemethyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@H](C)C1
InChIInChI=1S/C15H20N4O4S/c1-10-9-18(15(20)23-2)8-7-11(10)16-14(24)17-12-5-3-4-6-13(12)19(21)22/h3-6,10-11H,7-9H2,1-2H3,(H2,16,17,24)/t10-,11-/m1/s1
InChIKeyZBKZDXPQHHYWRP-GHMZBOCLSA-N
XLogP2.36
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate
CID 125483036
1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea
CID 8668645
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778509
1,3-dimethyl-N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 114504833
[2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812419
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
1,2,5-trimethyl-N-(2-nitrophenyl)piperidin-4-amine
CID 43718239
N-(5-methoxy-2-nitrophenyl)-1,3-dimethylpiperidin-4-amine
CID 114504788
tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate
CID 87388953
2-(4-hydroxypiperidin-1-yl)-N-(2-nitrophenyl)acetamide
CID 31480734
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate?
The IUPAC name of methyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate (CID 152620626) is methyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate?
The canonical SMILES for methyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate is COC(=O)N1CC[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@H](C)C1.
What is the InChIKey of methyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate?
The InChIKey is ZBKZDXPQHHYWRP-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H20N4O4S/c1-10-9-18(15(20)23-2)8-7-11(10)16-14(24)17-12-5-3-4-6-13(12)19(21)22/h3-6,10-11H,7-9H2,1-2H3,(H2,16,17,24)/t10-,11-/m1/s1.
What are the key properties of methyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate?
methyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate is sourced from PubChem (CID 152620626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).